N-(1-{7-[(2-hydroxy-4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide

• ChemBase编号: 501493
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)OC)O)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)C1COCC1
• InChI: InChI=1S/C23H33N5O4/c1-15(2)21(24-23(30)17-7-11-32-14-17)22-26-25-20-6-8-27(9-10-28(20)22)13-16-4-5-18(31-3)12-19(16)29/h4-5,12,15,17,21,29H,6-11,13-14H2,1-3H3,(H,24,30)
• InChIKey: WHWZXGXYNLNGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-hydroxy-4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{7-[(2-hydroxy-4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)oxolane-3-carboxamide
• 别名: N-{1-[7-(2-hydroxy-4-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 8.018902
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6746253
• LogD (pH = 7.4): 0.049621843
• Log P: 0.45238143
• 摩尔折射率: 122.5119 cm^3
• 极化性: 46.600986 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.61
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5